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[ CAS No. 1199773-24-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1199773-24-4
Chemical Structure| 1199773-24-4
Chemical Structure| 1199773-24-4
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Product Details of [ 1199773-24-4 ]

CAS No. :1199773-24-4 MDL No. :MFCD13195637
Formula : C10H11BrFN Boiling Point : -
Linear Structure Formula :- InChI Key :KYLDQIFHZFNDFI-UHFFFAOYSA-N
M.W : 244.10 Pubchem ID :53216219
Synonyms :

Calculated chemistry of [ 1199773-24-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.4
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.74
TPSA : 3.24 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.71
Log Po/w (XLOGP3) : 3.32
Log Po/w (WLOGP) : 3.23
Log Po/w (MLOGP) : 3.48
Log Po/w (SILICOS-IT) : 3.39
Consensus Log Po/w : 3.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.72
Solubility : 0.0465 mg/ml ; 0.00019 mol/l
Class : Soluble
Log S (Ali) : -3.06
Solubility : 0.21 mg/ml ; 0.000862 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.98
Solubility : 0.0256 mg/ml ; 0.000105 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.77

Safety of [ 1199773-24-4 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P264-P270-P301+P310+P330-P405-P501 UN#:2811
Hazard Statements:H301 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1199773-24-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 1199773-24-4 ]

[ 1199773-24-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 123-75-1 ]
  • [ 461-96-1 ]
  • [ 1199773-24-4 ]
YieldReaction ConditionsOperation in experiment
With N-ethyl-N,N-diisopropylamine In 1-methyl-pyrrolidin-2-one at 100℃; Sealed vessel; 16 Example 16Synthesis of TRV 1 170[00133] TRV 1170 (4-(3-fluoro-5-(pyrrolidin- l-yl)phenyl)piperazin-l -yl)(phenyl)methanone [00134] Scheme for TRV 1170[00135] l -bromo-3,5-difluorobenzene ( l .OO g, 5.18 mmol), pyrrolidine (0.47 mL, 5.7 mmol), DEPEA ( 1.4 mL, 7.77 mmol) and NMP (6.9 mL) were added to a tube. The tube was sealed and stirred at 100 °C overnight. The reaction mixture was diluted with water and EtOAc. The aqueous layer was back-extracted with EtOAc (3x). The combined organic layers were then washed with H20, IN HC1 (2x), saturated NaHC03, H20 and brine before drying with Na2S04. The material was filtered and concentrated under reduced pressure to give 1.178 g of a crude yellow solid. Purification of this materia) was not required. This aniline (0.4902 g, 2.0 mmol), benzoylpiperazine hydrochloride (0.5441 g, 2.4 mmol) and Cs2C03 ( 1.95 g, 6.0 mmol) were added to a tube. The tube was evacuated and flushed with argon for three cycles. Toluene (6 mL) and MP (3.6 mL) were then added and the mixture was degassed with argon for 30 minutes. Pd2(dba)3 (0.0366 g, 0.04 mmol) and BINAP (0.0498 g, 0.08 mmol) were then added, the tube was sealed and heated overnight at 100 °C. After cooling, the mixture was diluted with water and EtOAc. The aqueous layer was back-extracted with EtOAc (3x). The combined organic layers were then washed with H20, IN HCI (2x), saturated NaHC03, H20 and brine before drying with NaaSC The material was filtered and concentrated under reduced pressure to give a crude oil. Purification of this material via recrystallization via flash chromatography (30 % EtOAc / hexane) gave 0.4392 g (62 % yield) of TRV 1170, (4-(3-fluoro-5- (pyrrolidin-l -yl)phenyl)piperazin- l -yl)(phenyl)methanone . NMR (500 MHz, CDC13) δ = 7.43 (s, 5H), 5.96 (d, J = 1 1.5 Hz, 1 H), 5.85 (d, J = 12.0 Hz, 1H), 5.81 (s, 1 H), 3.92 (br s, 2H), 3.83 (br s, 2H), 3.26-3.23 (m, 6H), 3.10 (br s, 2H), 2.00- 1.98 (m, 4H).
In dimethyl sulfoxide for 1.5h; Sealed tube; 1 Procedure 1. To l-bromo-3,5-difluorobenzene in DMSO was added Cs2C03 or Hunig’s base (2.5 eq) and amine (1.5 eq). The mixture was microwave heated in a sealed tube at the desired temperature for 1.5 h. The reaction was diluted with EtOAc, filtered, and concentrated in vacuo to give the crude product. The crude product was purified via column chromatography on silica gel.
  • 2
  • [ 1199773-24-4 ]
  • [ 56227-55-5 ]
  • [ 1396778-48-5 ]
YieldReaction ConditionsOperation in experiment
62% With caesium carbonate In 1-methyl-pyrrolidin-2-one; toluene at 100℃; Inert atmosphere; 16 Example 16Synthesis of TRV 1 170[00133] TRV 1170 (4-(3-fluoro-5-(pyrrolidin- l-yl)phenyl)piperazin-l -yl)(phenyl)methanone [00134] Scheme for TRV 1170[00135] l -bromo-3,5-difluorobenzene ( l .OO g, 5.18 mmol), pyrrolidine (0.47 mL, 5.7 mmol), DEPEA ( 1.4 mL, 7.77 mmol) and NMP (6.9 mL) were added to a tube. The tube was sealed and stirred at 100 °C overnight. The reaction mixture was diluted with water and EtOAc. The aqueous layer was back-extracted with EtOAc (3x). The combined organic layers were then washed with H20, IN HC1 (2x), saturated NaHC03, H20 and brine before drying with Na2S04. The material was filtered and concentrated under reduced pressure to give 1.178 g of a crude yellow solid. Purification of this materia) was not required. This aniline (0.4902 g, 2.0 mmol), benzoylpiperazine hydrochloride (0.5441 g, 2.4 mmol) and Cs2C03 ( 1.95 g, 6.0 mmol) were added to a tube. The tube was evacuated and flushed with argon for three cycles. Toluene (6 mL) and MP (3.6 mL) were then added and the mixture was degassed with argon for 30 minutes. Pd2(dba)3 (0.0366 g, 0.04 mmol) and BINAP (0.0498 g, 0.08 mmol) were then added, the tube was sealed and heated overnight at 100 °C. After cooling, the mixture was diluted with water and EtOAc. The aqueous layer was back-extracted with EtOAc (3x). The combined organic layers were then washed with H20, IN HCI (2x), saturated NaHC03, H20 and brine before drying with NaaSC The material was filtered and concentrated under reduced pressure to give a crude oil. Purification of this material via recrystallization via flash chromatography (30 % EtOAc / hexane) gave 0.4392 g (62 % yield) of TRV 1170, (4-(3-fluoro-5- (pyrrolidin-l -yl)phenyl)piperazin- l -yl)(phenyl)methanone . NMR (500 MHz, CDC13) δ = 7.43 (s, 5H), 5.96 (d, J = 1 1.5 Hz, 1 H), 5.85 (d, J = 12.0 Hz, 1H), 5.81 (s, 1 H), 3.92 (br s, 2H), 3.83 (br s, 2H), 3.26-3.23 (m, 6H), 3.10 (br s, 2H), 2.00- 1.98 (m, 4H).
  • 3
  • 1-(3-bromo-5-fluorophenyl)pyrrolidine [ No CAS ]
  • [ 73183-34-3 ]
  • [ 1415928-84-5 ]
YieldReaction ConditionsOperation in experiment
With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate In 1,4-dioxane for 5h; Inert atmosphere; Reflux; 3 Procedure 3. To a degassed solution of l-(3-bromo-5-fluorophenyl)pyrrolidine in 1,4- dioxane (0.1 M) was added potassium acetate (2.0 eq), diborolane(l.2 eq) and PdCl2(dppf)2 (0.05 eq). The mixture was heated to reflux while the reaction was monitered by LC. After 5 h, aqueous workup resulted in the crude product. Column chromatography on silica gel afforded l-(3-fluoro-5-(4,4,5,5-tetramethyl-l,3,2- dioxaborolan-2-yl)phenyl)pyrrolidine.
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